[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate
| Internal ID | aa7e3950-0fe2-47ad-9530-d22f58a22149 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate |
| SMILES (Canonical) | CC(CC(C(C(=C)C)O)O)C1CCC23C1(C2)CCC4C3(C(CC5C4(CCC(C5(C)C)OC(=O)C)C)OC6C(C(C(C(O6)CO)O)O)O)C |
| SMILES (Isomeric) | C[C@@H](C[C@H]([C@@H](C(=C)C)O)O)[C@@H]1CC[C@@]23[C@@]1(C2)CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C |
| InChI | InChI=1S/C38H62O10/c1-19(2)29(42)23(41)15-20(3)22-9-14-38-18-37(22,38)13-10-25-35(7)12-11-27(46-21(4)40)34(5,6)26(35)16-28(36(25,38)8)48-33-32(45)31(44)30(43)24(17-39)47-33/h20,22-33,39,41-45H,1,9-18H2,2-8H3/t20-,22-,23+,24+,25+,26-,27+,28+,29+,30+,31-,32+,33-,35+,36-,37+,38+/m0/s1 |
| InChI Key | JATVAKFDFYKBLA-IOWWTPHESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H62O10 |
| Molecular Weight | 678.90 g/mol |
| Exact Mass | 678.43429817 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2a81d3c0-8421-11ee-857b-bffb9b6afa33.jpg "2D Structure of [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.52% | 96.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 97.15% | 98.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.54% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.19% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.91% | 97.09% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 93.64% | 97.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.45% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.07% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.97% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.86% | 94.45% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 89.46% | 95.36% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.27% | 96.61% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.20% | 94.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.88% | 95.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.87% | 89.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.30% | 89.00% |
| CHEMBL268 | P43235 | Cathepsin K | 87.02% | 96.85% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.02% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.88% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.71% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.80% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.43% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.33% | 95.89% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.61% | 92.78% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.93% | 82.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.27% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.59% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.19% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.60% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.46% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.11% | 97.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.06% | 96.21% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.91% | 98.03% |
| CHEMBL5028 | O14672 | ADAM10 | 80.89% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.78% | 92.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.63% | 96.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.41% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.28% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Dysoxylum cumingianum |
| PubChem | 10580406 |
| LOTUS | LTS0250304 |
| wikiData | Q105124057 |